3-(2-CHLOROPYRIDIN-4-YL)-3-(4-METHOXYPHENYL)-N-PHENETHYLACRYLAMIDE

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key HAFKGHJTPATLQR-PGMHBOJBSA-N
Smiles COc1ccc(cc1)\C(=C\C(=O)NCCc2ccccc2)\c3ccnc(Cl)c3
InChI
InChI=1S/C23H21ClN2O2/c1-28-20-9-7-18(8-10-20)21(19-12-14-25-22(24)15-19)16-23(27)26-13-11-17-5-3-2-4-6-17/h2-10,12,14-16H,11,13H2,1H3,(H,26,27)/b21-16-

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21ClN2O2
Molecular Weight 392.88
AlogP 4.6
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 51.22
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Botryotinia fuckeliana
- - - - 55
Colletotrichum lindemuthianum
- - - - 43.28
Phytophthora parasitica
- - - -
Puccinia asparagi
- - - - 31.34
Rhizoctonia solani
- - - - 13.55
Sclerotinia sclerotiorum
- - - - 42
Valsa mali
- - - -

Cross References

Resources Reference
ChEMBL CHEMBL2272428
CONTENTS